Yang Gon Seo

Vol. 29,  No. 3, pp. 217-226, Sep.  2023
10.7464/ksct.2023.29.3.217

hydrogen storage Single-walled carbon nanotubes Cryo-adsorption

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The amount of hydrogen adsorbed in arrays of single walled carbon nanotubes (SWNTs) was studied as a function of nanotube diameter and distance between the nearest-neighbor nanotubes on square arrangements using a grand canonical Monte Carlo simulation. The influence of the geometry of a triangle array with the same diameters and distances was also studied. Hydrogen-carbon and hydrogen-hydrogen interactions were modeled with Lennard-Jones potentials for short range interactions and electrostatic interactions were added for hydrogen-hydrogen pairs to consider quantum contributions at low temperatures. At 194.5 K, Type I isotherms for large-diameter SWNTs and Type IV isotherms without hysteresis between adsorption and desorption processes for wider tube separations were observed. At 200 bars, the gravimetric hydrogen storage capacity of the SWNTs was reached or exceeded the US Department of Energy (DOE) target, but the volumetric capacity was about 70% of the DOE target. At 77 K, a two-step adsorption was observed, corresponding to a monolayer formation step followed by a condensation step. Hydrogen was adsorbed first to the inner surface of the nanotubes, then to the outer surface, intratubular space and the interstitial channels between the nanotube bundles. The simulation indicated that SWNTs of various diameters and distances in a wide range of configurations exceeded the DOE gravimetric and volumetric targets at under 1 bar